1-(4-Nitrophenyl)-1,2-propanedione

The 1-(4-Nitrophenyl)-1,2-propanedione is an organic compound with the formula C₉H₇NO₄. The IUPAC name of this chemical is 1-(4-nitrophenyl)propane-1,2-dione. With the CAS registry number 6159-25-7, it is also named as 1,2-Propanedione, 1-(4-nitrophenyl)-. The product's category is API Intermediates.

Physical properties about 1-(4-Nitrophenyl)-1,2-propanedione are: (1)ACD/LogP: 0.78; (2)ACD/LogD (pH 5.5): 0.78; (3)ACD/LogD (pH 7.4): 0.78; (4)ACD/BCF (pH 5.5): 2.3; (5)ACD/BCF (pH 7.4): 2.3; (6)ACD/KOC (pH 5.5): 63.17; (7)ACD/KOC (pH 7.4): 63.17; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 79.96 Å²; (11)Index of Refraction: 1.562; (12)Molar Refractivity: 47.48 cm³; (13)Molar Volume: 146.4 cm³; (14)Polarizability: 18.82×10^-24cm³; (15)Surface Tension: 51.7 dyne/cm; (16)Density: 1.319 g/cm³; (17)Flash Point: 170.5 °C; (18)Enthalpy of Vaporization: 58.53 kJ/mol; (19)Boiling Point: 341.6 °C at 760 mmHg; (20)Vapour Pressure: 7.95E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by acetic acid anhydride and 4-nitro-benzaldehyde. This reaction will need catalyst cobalt(II) chloride and solvent acetonitrile. The reaction time is 24 hours with reaction at ambient temperature. The yield is about 82%.

Uses of 1-(4-Nitrophenyl)-1,2-propanedione: it can be used to produce C₁₀H₇N₃O₃ by heating. It will need reagent conc. H₂SO₄ and solvent acetic acid with reaction time of 10 min. The yield is about 85%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(C(=O)C(=O)C)cc1
(2)InChI: InChI=1/C9H7NO4/c1-6(11)9(12)7-2-4-8(5-3-7)10(13)14/h2-5H,1H3
(3)InChIKey: WCQBWJSIZYUMDJ-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H7NO4/c1-6(11)9(12)7-2-4-8(5-3-7)10(13)14/h2-5H,1H3
(5)Std. InChIKey: WCQBWJSIZYUMDJ-UHFFFAOYSA-N